3,6-dimethyl-8,9,10,10a-tetrahydro-7aH-cyclopenta[b][1,4,7]trioxonine-2,5-dione;4,13-dimethyl-2,5,11,14-tetraoxatricyclo[13.3.0.06,10]octadecane-3,12-dione;[2-(1-ethoxy-1-oxopropan-2-yl)oxycyclopentyl] 2-hydroxypropanoate

C40H62O17 — CID 158898856

About 3,6-dimethyl-8,9,10,10a-tetrahydro-7aH-cyclopenta[b][1,4,7]trioxonine-2,5-dione;4,13-dimethyl-2,5,11,14-tetraoxatricyclo[13.3.0.06,10]octadecane-3,12-dione;[2-(1-ethoxy-1-oxopropan-2-yl)oxycyclopentyl] 2-hydroxypropanoate

3,6-dimethyl-8,9,10,10a-tetrahydro-7aH-cyclopenta[b][1,4,7]trioxonine-2,5-dione;4,13-dimethyl-2,5,11,14-tetraoxatricyclo[13.3.0.06,10]octadecane-3,12-dione;[2-(1-ethoxy-1-oxopropan-2-yl)oxycyclopentyl] 2-hydroxypropanoate (PubChem CID 158898856) has the molecular formula C40H62O17 and a molecular weight of 814.92 g/mol. Its IUPAC name is 3,6-dimethyl-8,9,10,10a-tetrahydro-7aH-cyclopenta[b][1,4,7]trioxonine-2,5-dione;4,13-dimethyl-2,5,11,14-tetraoxatricyclo[13.3.0.06,10]octadecane-3,12-dione;[2-(1-ethoxy-1-oxopropan-2-yl)oxycyclopentyl] 2-hydroxypropanoate.

Molecular Properties

• Compound Name: 3,6-dimethyl-8,9,10,10a-tetrahydro-7aH-cyclopenta[b][1,4,7]trioxonine-2,5-dione;4,13-dimethyl-2,5,11,14-tetraoxatricyclo[13.3.0.06,10]octadecane-3,12-dione;[2-(1-ethoxy-1-oxopropan-2-yl)oxycyclopentyl] 2-hydroxypropanoate
• PubChem CID: 158898856
• Molecular Formula: C40H62O17
• Molecular Weight: 814.92 g/mol
• Exact Mass: 814.40
• IUPAC Name: 3,6-dimethyl-8,9,10,10a-tetrahydro-7aH-cyclopenta[b][1,4,7]trioxonine-2,5-dione;4,13-dimethyl-2,5,11,14-tetraoxatricyclo[13.3.0.06,10]octadecane-3,12-dione;[2-(1-ethoxy-1-oxopropan-2-yl)oxycyclopentyl] 2-hydroxypropanoate
• SMILES: CC1OC(=O)C(C)OC2CCCC2OC1=O.CC1OC2CCCC2OC(=O)C(C)OC2CCCC2OC1=O.CCOC(=O)C(C)OC1CCCC1OC(=O)C(C)O
• InChI: InChI=1S/C16H24O6.C13H22O6.C11H16O5/c1-9-15(17)21-14-8-4-6-12(14)20-10(2)16(18)22-13-7-3-5-11(13)19-9;1-4-17-13(16)9(3)18-10-6-5-7-11(10)19-12(15)8(2)14;1-6-10(12)15-7(2)11(13)16-9-5-3-4-8(9)14-6/h9-14H,3-8H2,1-2H3;8-11,14H,4-7H2,1-3H3;6-9H,3-5H2,1-2H3
• InChIKey: JFEFQKYJJYOGAV-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 214.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.92
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-8,9,10,10a-tetrahydro-7aH-cyclopenta[b][1,4,7]trioxonine-2,5-dione;4,13-dimethyl-2,5,11,14-tetraoxatricyclo[13.3.0.06,10]octadecane-3,12-dione;[2-(1-ethoxy-1-oxopropan-2-yl)oxycyclopentyl] 2-hydroxypropanoate?

The IUPAC name of 3,6-dimethyl-8,9,10,10a-tetrahydro-7aH-cyclopenta[b][1,4,7]trioxonine-2,5-dione;4,13-dimethyl-2,5,11,14-tetraoxatricyclo[13.3.0.06,10]octadecane-3,12-dione;[2-(1-ethoxy-1-oxopropan-2-yl)oxycyclopentyl] 2-hydroxypropanoate (CID 158898856) is 3,6-dimethyl-8,9,10,10a-tetrahydro-7aH-cyclopenta[b][1,4,7]trioxonine-2,5-dione;4,13-dimethyl-2,5,11,14-tetraoxatricyclo[13.3.0.06,10]octadecane-3,12-dione;[2-(1-ethoxy-1-oxopropan-2-yl)oxycyclopentyl] 2-hydroxypropanoate.

What is the SMILES notation for 3,6-dimethyl-8,9,10,10a-tetrahydro-7aH-cyclopenta[b][1,4,7]trioxonine-2,5-dione;4,13-dimethyl-2,5,11,14-tetraoxatricyclo[13.3.0.06,10]octadecane-3,12-dione;[2-(1-ethoxy-1-oxopropan-2-yl)oxycyclopentyl] 2-hydroxypropanoate?

The canonical SMILES for 3,6-dimethyl-8,9,10,10a-tetrahydro-7aH-cyclopenta[b][1,4,7]trioxonine-2,5-dione;4,13-dimethyl-2,5,11,14-tetraoxatricyclo[13.3.0.06,10]octadecane-3,12-dione;[2-(1-ethoxy-1-oxopropan-2-yl)oxycyclopentyl] 2-hydroxypropanoate is CC1OC(=O)C(C)OC2CCCC2OC1=O.CC1OC2CCCC2OC(=O)C(C)OC2CCCC2OC1=O.CCOC(=O)C(C)OC1CCCC1OC(=O)C(C)O.

What is the InChIKey of 3,6-dimethyl-8,9,10,10a-tetrahydro-7aH-cyclopenta[b][1,4,7]trioxonine-2,5-dione;4,13-dimethyl-2,5,11,14-tetraoxatricyclo[13.3.0.06,10]octadecane-3,12-dione;[2-(1-ethoxy-1-oxopropan-2-yl)oxycyclopentyl] 2-hydroxypropanoate?

The InChIKey is JFEFQKYJJYOGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6.C13H22O6.C11H16O5/c1-9-15(17)21-14-8-4-6-12(14)20-10(2)16(18)22-13-7-3-5-11(13)19-9;1-4-17-13(16)9(3)18-10-6-5-7-11(10)19-12(15)8(2)14;1-6-10(12)15-7(2)11(13)16-9-5-3-4-8(9)14-6/h9-14H,3-8H2,1-2H3;8-11,14H,4-7H2,1-3H3;6-9H,3-5H2,1-2H3.

What are the key properties of 3,6-dimethyl-8,9,10,10a-tetrahydro-7aH-cyclopenta[b][1,4,7]trioxonine-2,5-dione;4,13-dimethyl-2,5,11,14-tetraoxatricyclo[13.3.0.06,10]octadecane-3,12-dione;[2-(1-ethoxy-1-oxopropan-2-yl)oxycyclopentyl] 2-hydroxypropanoate?

3,6-dimethyl-8,9,10,10a-tetrahydro-7aH-cyclopenta[b][1,4,7]trioxonine-2,5-dione;4,13-dimethyl-2,5,11,14-tetraoxatricyclo[13.3.0.06,10]octadecane-3,12-dione;[2-(1-ethoxy-1-oxopropan-2-yl)oxycyclopentyl] 2-hydroxypropanoate has a molecular weight of 814.92 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dimethyl-8,9,10,10a-tetrahydro-7aH-cyclopenta[b][1,4,7]trioxonine-2,5-dione;4,13-dimethyl-2,5,11,14-tetraoxatricyclo[13.3.0.06,10]octadecane-3,12-dione;[2-(1-ethoxy-1-oxopropan-2-yl)oxycyclopentyl] 2-hydroxypropanoate is sourced from PubChem (CID 158898856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).